RbZnCr(AsO3)6

Alexandria ALEX

Alex-ID: agm011052257 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

RbZnCr(AsO3)6

Alex-ID

agm011052257

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

474.26

Å³

Cell a

6.6512

Cell b

8.8750

Cell c

8.8675

α angle

104.45

β angle

102.94

γ angle

102.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbZnCr(AsO3)6

1.00 · 3.7%

6.00 · 22.2%

18.00 · 66.7%

Energy & Stability

Energy above hull

0.0155

eV/atom

Formation energy

-1.7625

eV/atom

Corrected total energy

-176.6003

Raw total energy

-161.9461

Electronic Structure

Indirect band gap

2.2980

Direct band gap

2.5139

DOS at Fermi level

0.0000

Total magnetisation

2.9824

μB

Additional Information

Prototype ID

ABCD6E18_0_spg1

Decomposition

RbAs3O8 RbCr2As5O16 Zn(AsO3)2

Computed at

2024-07-25 04:28:13.039279

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011052257).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011052257
data_agm011052257
_cell_length_a     6.65117
_cell_length_b     8.87498
_cell_length_c     8.86746
_cell_angle_alpha  104.45354
_cell_angle_beta   102.94247
_cell_angle_gamma  102.01372
_cell_volume       474.26470
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.36619 0.03070 0.04402 1.00000
  Zn1 Zn 0.99283 0.77939 0.21643 1.00000
  Cr1 Cr 0.00660 0.21787 0.78309 1.00000
  As1 As 0.91025 0.82389 0.59087 1.00000
  As2 As 0.90843 0.58853 0.81868 1.00000
  As3 As 0.09662 0.18029 0.41059 1.00000
  As4 As 0.09800 0.41118 0.17854 1.00000
  As5 As 0.50087 0.72590 0.28105 1.00000
  As6 As 0.50735 0.27928 0.72240 1.00000
  O1 O 0.92160 0.64007 0.63832 1.00000
  O2 O 0.07482 0.35956 0.35858 1.00000
  O3 O 0.06653 0.83689 0.46899 1.00000
  O4 O 0.05970 0.45752 0.82454 1.00000
  O5 O 0.94599 0.17049 0.54006 1.00000
  O6 O 0.93072 0.52476 0.15241 1.00000
  O7 O 0.32243 0.83151 0.25692 1.00000
  O8 O 0.32780 0.24821 0.82604 1.00000
  O9 O 0.68845 0.17548 0.75460 1.00000
  O10 O 0.67004 0.74647 0.16944 1.00000
  O11 O 0.97382 0.97985 0.76435 1.00000
  O12 O 0.97630 0.76013 0.97082 1.00000
  O13 O 0.03923 0.03059 0.23839 1.00000
  O14 O 0.06470 0.24184 0.02511 1.00000
  O15 O 0.62905 0.78072 0.49616 1.00000
  O16 O 0.62609 0.49122 0.77302 1.00000
  O17 O 0.38131 0.22889 0.50985 1.00000
  O18 O 0.37924 0.51336 0.24131 1.00000

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